ACCESSION: MSBNK-Eawag-EA020314
RECORD_TITLE: Ibuprofen; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 203

CH$NAME: Ibuprofen
CH$NAME: (S)-(+)-Ibuprofen
CH$NAME: (2S)-2-(4-isobutylphenyl)propionic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈O₂
CH$EXACT_MASS: 206.1307
CH$SMILES: c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1
CH$IUPAC: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
CH$LINK: CAS 51146-56-6
CH$LINK: KEGG D03715
CH$LINK: PUBCHEM CID:39912
CH$LINK: INCHIKEY HEFNNWSXXWATRW-JTQLQIEISA-N
CH$LINK: CHEMSPIDER 36498
CH$LINK: COMPTOX DTXSID9048724

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 229.1196
MS$FOCUSED_ION: PRECURSOR_M/Z 207.138
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-03di-0900000000-e04308054c6ff695bd55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0853 C9H11+ 1 119.0855 -2.07
  149.0964 C10H13O+ 1 149.0961 1.73
  161.1324 C12H17+ 1 161.1325 -0.29
  165.091 C10H13O2+ 1 165.091 0.14
  165.1269 C11H17O+ 1 165.1274 -3.22
  179.1061 C11H15O2+ 1 179.1067 -2.88
  189.091 C12H13O2+ 1 189.091 -0.09
  189.1272 C13H17O+ 1 189.1274 -0.8
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  119.0853 2641.5 30
  149.0964 5569.9 63
  161.1324 87446.2 999
  165.091 3156.8 36
  165.1269 2511 28
  179.1061 2852.7 32
  189.091 6439.4 73
  189.1272 7813.2 89
//